{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.212362 0.787638 0 ] [ 0.212362 0.424725 0 ] [ 0.5 0 0.5 ] [ 0.787638 0.575275 0 ] [ 0.424725 0.212362 0 ] [ 0 0 0 ] [ 0.575275 0.787638 0 ] [ 0 0.5 0.5 ] [ 0.787638 0.212362 0 ] [ 0.5 0.5 0.5 ] [ 0.666667 0.333333 0.5 ] [ 0 0.777588 0.5 ] [ 0.333333 0.666667 0.5 ] [ 0.222412 0.222412 0.5 ] [ 0.777588 0.777588 0.5 ] [ 0.777588 0 0.5 ] [ 0.222412 0 0.5 ] [ 0 0.222412 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0 0 ] [ 0 0.5 0 ] ] } "species" { "source-value" [ "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.6238140382 "source-unit" "angstrom" } "c" { "source-value" 4.50338205 "source-unit" "angstrom" } }